Crystallography Open Database

Information card for entry 7055016

Preview

Coordinates	7055016.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	b(HTT08MR
Chemical name	3,7-bis[5-(5-hexylthiophen-2-yl)thienyl]-1,5,2,4,6,8-dithiatetrazocine
Formula	C15 H17 N2 S3
Calculated formula	C15 H17 N2 S3
Title of publication	Influence of substitution pattern and enhanced π-conjugation on a family of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
Authors of publication	Magnan, François; Korobkov, Ilia; Brusso, Jaclyn
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	7272
a	6.6627 ± 0.0004 Å
b	9.345 ± 0.0006 Å
c	13.5348 ± 0.0007 Å
α	98.497 ± 0.003°
β	102.934 ± 0.004°
γ	107.792 ± 0.003°
Cell volume	760.54 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
162136 (current)	2015-10-09	cif/ Updating files of 7055016, 7055017, 7055018 Original log message: Adding full bibliography for 7055016--7055018.cif.	7055016.cif
152508	2015-07-24	cif/ Adding structures of 7055016, 7055017, 7055018 via cif-deposit CGI script.	7055016.cif